(1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol

C30H49BrO2 — CID 11944882

About (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol

(1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol (PubChem CID 11944882) has the molecular formula C30H49BrO2 and a molecular weight of 521.62 g/mol. Its IUPAC name is (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol.

Molecular Properties

• Compound Name: (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
• PubChem CID: 11944882
• Molecular Formula: C30H49BrO2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 520.29
• IUPAC Name: (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
• SMILES: CC1(C)CC[C@]23CC[C@]4(C)[C@@H](CC[C@H]5[C@@]6(C)C[C@H](O)[C@@H](Br)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3
• InChI: InChI=1S/C30H49BrO2/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(32)23(31)26(3,4)20(27)10-11-29(21,28)7/h18-24,32H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,27-,28+,29+,30+/m0/s1
• InChIKey: KJMGDBGFBNCRQT-KMVCUKHHSA-N
• XLogP: 7.61
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?

The IUPAC name of (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol (CID 11944882) is (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol.

What is the SMILES notation for (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?

The canonical SMILES for (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol is CC1(C)CC[C@]23CC[C@]4(C)[C@@H](CC[C@H]5[C@@]6(C)C[C@H](O)[C@@H](Br)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3.

What is the InChIKey of (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?

The InChIKey is KJMGDBGFBNCRQT-KMVCUKHHSA-N. The full InChI is InChI=1S/C30H49BrO2/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(32)23(31)26(3,4)20(27)10-11-29(21,28)7/h18-24,32H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,27-,28+,29+,30+/m0/s1.

What are the key properties of (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?

(1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol has a molecular weight of 521.62 g/mol, XLogP of 7.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol is sourced from PubChem (CID 11944882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).